Estudo de nanofios da liga metálica NiTi via dinâmica molecular e um novo conjunto de parâmetros para o potencial interatômico Tight-Binding, aplicado na fase B19' da liga de NiTi

Abstract

NiTi (Nitinol) is an alloy with shape memory e ect (SMA), the SMA is a term used to describe the ability of some materials after having been deformed plastically, back to its original shape by heating. Metallic materials that have this interesting property are employed in various sectors of the metallurgical industry, ranging from aerospace, electronics, construction, Robotics and Bioengineering. This type of material can be used in connectors, sensors, safety devices, and many other applications. This study was divided into two parts: using the parameters the potential TB-SMA, energy choesion, lattice parameters at T=0K, for the phase B2 NiTi, removed from Liu et al work, we studied the formation of nanowires with means molecular dynamics (MD) simulations at two speci c stages of NiTi alloy: a high-temperature phase B2 cubic (austenitic) and phase B19 monocyclic low temperature (martensite), extending the system in di erent crystallographic directions; adjust the TB-SMA potential parameters for the NiTi alloy in B19' phase, calculating (by method Parrinello-Rahman) the volume variation and the enthalpy of the system to temperature, obtaining the melting temperature with excellent agreement with experimental value and proving the e ectiveness of potential use. We present results of the energy of the ground state and the mechanical stability relative B2, B19, B19' and BCO phases, as well as phase transitions observed under mechanical tension and the network parameters for each of these phases. We saw that a voltage is necessary xz = 0.38 GPa to stabilize the B19' phase. Also determine the elastic constants and the macroscopic elastic parameters (bulk modules, limits Reuss and Voigt) for phase B19' of NiTi. The results are in excellent agreement with experimental data.